Novel acridone derivatives probed using DFT, including design, synthesis, characterization with anti-oxidant and anti-mitotic screening

Abstract

Applying the Ullmann synthesis, substituted aniline and o-halobenzoic acids are combined with potassium carbonate and copper powder to produce N- (substituted phenyl) anthranilic acids. Under the action of strong acids, the N-(substituted phenyl) anthranilic acids cyclize into acridone or substituted Acridones. In-vitro human cancer cell lines, in-vivo tumor xenograft models and genetically modified animal models are a few of the preclinical screening techniques that were used to evaluate the anticancer efficacy of the drug. The substance with a high binding score was produced, identified by the binding site for molecular docking and ligand binding was provided through the model's CASTp web server-revealed active site. Characterization was done using TLC, IR, NMR and mass spectroscopy. Their antioxidant and antimitotic properties were also analysed. DFT was used at the B3LYP/6-31G(d) level under solvent ethanol and a good correlation with experimental data was obtained. The synthesized compound showed significant activity.

Keywords

• Acridone
• Antioxidant
• Molecular docking
• Anticancer
• Computational studies